#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029057
loop_
_publ_author_name
'Wang, Fei'
'Hou, Duan-Chuan'
'Yang, Hui'
'Kang, Yao'
'Zhang, Jian'
_publ_section_title
;
 Tetrahedral tetrazolate frameworks for high CO2 and H2 uptake.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3210
_journal_page_last               3214
_journal_paper_doi               10.1039/c3dt53269k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C4 H6 N8 Zn, C4 H9 N O'
_chemical_formula_sum            'C8 H15 N9 O Zn'
_chemical_formula_weight         318.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.840(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2925(11)
_cell_length_b                   13.6600(7)
_cell_length_c                   9.5631(9)
_cell_measurement_reflns_used    1418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0710
_cell_measurement_theta_min      2.6141
_cell_volume                     1389.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2455
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.7177
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       0.0100(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1051P)²+6.0103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                1569
_reflns_number_total             1618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53269k.txt
_cod_data_source_block           2
_cod_original_cell_volume        1389.68(30)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7029057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.1664(10) 0.35645(5) 0.8701(13) 0.0280(3) Uani 1 1 d .
N4 N 0.4941(12) 0.2004(5) 1.2089(16) 0.0287(16) Uani 1 1 d .
N1 N 0.3125(13) 0.2682(5) 1.0207(17) 0.0310(17) Uani 1 1 d .
N8 N 0.1807(12) 0.4650(5) 0.7382(16) 0.0290(16) Uani 1 1 d .
N7 N 0.1763(12) 0.5677(5) 0.5622(16) 0.0285(16) Uani 1 1 d .
N6 N 0.2610(13) 0.5983(6) 0.7296(17) 0.0418(19) Uani 1 1 d .
N3 N 0.4023(13) 0.1303(5) 1.1369(18) 0.0368(18) Uani 1 1 d .
N5 N 0.2629(13) 0.5378(5) 0.8348(15) 0.0397(18) Uani 1 1 d .
C4 C 0.0330(14) 0.4232(7) 0.4223(19) 0.045(3) Uani 1 1 d .
H4A H 0.0143 0.3673 0.4639 0.068 Uiso 1 1 calc R
H4B H 0.0652 0.4017 0.3606 0.068 Uiso 1 1 calc R
H4C H -0.0423 0.4606 0.3451 0.068 Uiso 1 1 calc R
C1 C 0.4356(12) 0.2833(6) 1.1323(16) 0.0276(17) Uani 1 1 d .
C3 C 0.1277(13) 0.4845(6) 0.5718(16) 0.0286(17) Uani 1 1 d .
N2 N 0.2957(13) 0.1707(7) 1.0261(17) 0.0390(18) Uani 1 1 d .
C2 C 0.4983(16) 0.3816(8) 1.172(2) 0.048(3) Uani 1 1 d .
H2A H 0.4359 0.4308 1.1025 0.072 Uiso 1 1 calc R
H2B H 0.5572 0.3802 1.1451 0.072 Uiso 1 1 calc R
H2C H 0.5418 0.3964 1.2936 0.072 Uiso 1 1 calc R
C6 C 0.3918(12) 0.6812(9) 1.2043(16) 0.065(3) Uiso 1 1 d D
H6A H 0.4434 0.6893 1.1659 0.098 Uiso 1 1 calc R
H6B H 0.3548 0.6171 1.1728 0.098 Uiso 1 1 calc R
H6C H 0.4424 0.6888 1.3289 0.098 Uiso 1 1 calc R
N9 N 0.3027(11) 0.8272(12) 1.0201(18) 0.126(6) Uiso 1 1 d D
C5 C 0.2931(9) 0.7545(9) 1.1219(11) 0.151(9) Uiso 1 1 d D
C8 C 0.2180(16) 0.9098(15) 0.935(3) 0.172(12) Uiso 1 1 d D
H8A H 0.1567 0.9080 0.9575 0.258 Uiso 1 1 calc R
H8B H 0.1763 0.9063 0.8113 0.258 Uiso 1 1 calc R
H8C H 0.2650 0.9696 0.9798 0.258 Uiso 1 1 calc R
O1 O 0.1979(10) 0.7767(10) 1.1122(18) 0.121(4) Uiso 1 1 d D
C7 C 0.4102(15) 0.8038(19) 1.022(3) 0.199(13) Uiso 1 1 d D
H7A H 0.4480 0.7441 1.0862 0.299 Uiso 1 1 calc R
H7B H 0.4705 0.8559 1.0779 0.299 Uiso 1 1 calc R
H7C H 0.3831 0.7958 0.9048 0.299 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Zn1 N1 119.6(3) 4_454 .
N4 Zn1 N8 107.2(3) 4_454 .
N1 Zn1 N8 118.6(3) . .
N4 Zn1 N7 108.5(3) 4_454 2_565
N1 Zn1 N7 98.5(3) . 2_565
N8 Zn1 N7 102.0(3) . 2_565
C1 N4 N3 105.7(7) . .
C1 N4 Zn1 141.6(6) . 4
N3 N4 Zn1 112.3(6) . 4
C1 N1 N2 105.8(7) . .
C1 N1 Zn1 133.4(6) . .
N2 N1 Zn1 120.8(6) . .
C3 N8 N5 107.6(6) . .
C3 N8 Zn1 135.5(6) . .
N5 N8 Zn1 116.9(5) . .
C3 N7 N6 105.9(7) . .
C3 N7 Zn1 136.0(5) . 2_564
N6 N7 Zn1 117.7(5) . 2_564
N5 N6 N7 109.7(7) . .
N2 N3 N4 109.0(7) . .
N6 N5 N8 108.0(6) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C1 N4 110.2(7) . .
N1 C1 C2 124.8(8) . .
N4 C1 C2 125.0(8) . .
N8 C3 N7 108.8(6) . .
N8 C3 C4 125.5(8) . .
N7 C3 C4 125.7(7) . .
N3 N2 N1 109.2(8) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 N9 C7 108.7(14) . .
C5 N9 C8 123.9(14) . .
C7 N9 C8 127.2(18) . .
N9 C5 O1 106.1(12) . .
N9 C5 C6 115.0(11) . .
O1 C5 C6 138.9(13) . .
N9 C8 H8A 109.4 . .
N9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N9 C8 H8C 109.6 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N9 C7 H7A 109.6 . .
N9 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N9 C7 H7C 109.4 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.998(8) 4_454
Zn1 N1 1.986(8) .
Zn1 N8 2.028(7) .
Zn1 N7 2.043(7) 2_565
N4 C1 1.319(11) .
N4 N3 1.368(11) .
N4 Zn1 1.998(8) 4
N1 C1 1.328(11) .
N1 N2 1.356(11) .
N8 C3 1.325(10) .
N8 N5 1.352(10) .
N7 C3 1.338(11) .
N7 N6 1.358(10) .
N7 Zn1 2.043(7) 2_564
N6 N5 1.290(10) .
N3 N2 1.278(12) .
C4 C3 1.474(12) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C1 C2 1.504(13) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C6 C5 1.4498(11) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
N9 C5 1.4495(11) .
N9 C7 1.4503(11) .
N9 C8 1.4501(11) .
C5 O1 1.2497(11) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
